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WELWITINDOLINONE-B-ISOTHIOCYANATE
SpectraBase Compound ID EYa5WLXJ5tA
InChI InChI=1S/C21H21ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-8,12,14,16H,1,9H2,2-4H3,(H,24,26)/t12-,14+,16+,20+,21+/m0/s1
InChIKey VLJMTNLRJHJRGI-VCOCTOFQSA-N
Mol Weight 400.92 g/mol
Molecular Formula C21H21ClN2O2S
Exact Mass 400.101227 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LpkO96rIU0l
Name WELWITINDOLINONE-B-ISOTHIOCYANATE
Compound Number 2
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C21H21ClN2O2S
InChI InChI=1S/C21H21ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-8,12,14,16H,1,9H2,2-4H3,(H,24,26)/t12-,14+,16+,20+,21+/m0/s1
InChIKey VLJMTNLRJHJRGI-VCOCTOFQSA-N
Literature Reference Author K.STRATMAN,R.E.MOORE,R.BONJOUKLIAN,J.B.DEETER,G.M.L.PATTERSO N,S.SHAFFER,C.D.SMIT
Literature Reference Citation J.AM.CHEM.SOC.,116,9935(1994)
Literature Reference DOI 10.1021/ja00101a015
Molecular Weight 400.923 g/mol
Solvent CDCl3
Source File Reference UWSI167